2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 497373
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-18-6-3-7-19(18)22-23-20)24-12-9-17(10-13-24)25-11-8-15-4-1-2-5-16(15)14-25/h1-2,4-5,17H,3,6-14H2,(H,22,23)
• InChIKey: UKKKSEHDRVXHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.947668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.591129
• LogD (pH = 7.4): 1.0677267
• Log P: 2.5242195
• 摩尔折射率: 104.5312 cm^3
• 极化性: 38.931133 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2